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note
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center becomes slightly negative (Table 2).
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term.-N bond length is limited to 0.07 Å and that of Ni-Ni to 0.03 Å (Table 1). This should be assigned to the well-documented trend toward orbital overdelocalization induced by pure GGA functionals which tends to smooth the description of "catastrophic" events such as bond-breaking.
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86
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0036019755
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2 is displayed in Yeh et al.: Yeh, C.-Y.; Chou, C.-H.; Pan, K.-C.; Wang, C.-C.; Lee, G.-H.; Su, Y. O.; Peng, S. M. J. Chem. Soc., Dalton Trans. 2002, 2670.
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Su, Y.O.6
Peng, S.M.7
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